CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-399.066366
Energy at 298.15K	-399.078750
HF Energy	-399.066366
Nuclear repulsion energy	401.525827

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3638	3570	55.10
2	A	3469	3404	6.56
3	A	3088	3030	12.26
4	A	3072	3015	5.00
5	A	3036	2979	27.82
6	A	3029	2973	21.41
7	A	3019	2963	10.63
8	A	2967	2912	14.77
9	A	2853	2799	71.51
10	A	1834	1799	202.65
11	A	1461	1434	2.02
12	A	1447	1420	9.60
13	A	1427	1401	1.72
14	A	1398	1372	27.54
15	A	1354	1329	46.29
16	A	1321	1296	5.36
17	A	1287	1263	12.72
18	A	1267	1244	8.60
19	A	1258	1235	2.39
20	A	1214	1191	5.10
21	A	1204	1182	4.34
22	A	1188	1166	20.28
23	A	1160	1138	9.10
24	A	1135	1114	142.98
25	A	1128	1107	54.59
26	A	1072	1052	0.67
27	A	1062	1042	0.72
28	A	1003	984	7.48
29	A	962	944	4.17
30	A	935	917	3.38
31	A	906	889	3.99
32	A	878	862	67.23
33	A	832	816	28.57
34	A	774	759	5.44
35	A	741	727	47.19
36	A	679	667	108.99
37	A	604	593	38.01
38	A	579	568	15.19
39	A	506	497	35.31
40	A	486	477	19.92
41	A	353	347	2.40
42	A	261	256	3.07
43	A	192	188	0.19
44	A	73	72	0.25
45	A	53	52	1.85

Unscaled Zero Point Vibrational Energy (zpe) 31102.1 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 30520.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31G**

A	B	C
0.11976	0.05959	0.04791

See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.147	0.811
C2	0.897	1.246	0.327
C3	1.968	0.499	-0.483
C4	1.444	-0.928	-0.567
N5	0.722	-1.065	0.681
C6	-1.334	0.171	0.009
O7	-1.880	1.163	-0.415
O8	-1.810	-1.074	-0.165
H9	-0.353	0.302	1.864
H10	1.339	1.774	1.184
H11	0.334	1.981	-0.269
H12	2.933	0.516	0.046
H13	2.119	0.938	-1.481
H14	2.248	-1.678	-0.635
H15	0.794	-1.039	-1.465
H16	0.128	-1.898	0.711
H17	-2.646	-0.973	-0.663

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5268	2.4197	2.2959	1.4407	1.5170	2.4288	2.3565	1.1078	2.1694	2.1616	3.0979	3.2505	3.2687	2.7004	2.0547	3.1921
C2	1.5268		1.5370	2.4133	2.3452	2.4970	2.8758	3.5990	2.1943	1.0994	1.1009	2.1813	2.2044	3.3624	2.9067	3.2597	4.2969
C3	2.4197	1.5370		1.5226	2.3149	3.3548	3.9057	4.1051	3.3068	2.1915	2.2159	1.1007	1.1003	2.2011	2.1707	3.2501	4.8471
C4	2.2959	2.4133	1.5226		1.4486	3.0420	3.9296	3.2818	3.2629	3.2215	3.1269	2.1631	2.1846	1.1025	1.1144	2.0756	4.0913
N5	1.4407	2.3452	2.3149	1.4486		2.4909	3.5969	2.6693	2.1027	2.9493	3.2143	2.7923	3.2623	2.1068	2.1479	1.0232	3.6275
C6	1.5170	2.4970	3.3548	3.0420	2.4909		1.2098	1.3437	2.1019	3.3312	2.4770	4.2813	3.8387	4.0824	2.8576	2.6284	1.8665
O7	2.4288	2.8758	3.9057	3.9296	3.5969	1.2098		2.2520	2.8754	3.6462	2.3646	4.8784	4.1451	5.0165	3.6199	3.8303	2.2835
O8	2.3565	3.5990	4.1051	3.2818	2.6693	1.3437	2.2520		2.8511	4.4551	3.7332	5.0071	4.6065	4.1299	2.9108	2.2807	0.9788
H9	1.1078	2.1943	3.3068	3.2629	2.1027	2.1019	2.8754	2.8511		2.3436	2.8000	3.7615	4.2076	4.1145	3.7676	2.5291	3.6430
H10	2.1694	1.0994	2.1915	3.2215	2.9493	3.3312	3.6462	4.4551	2.3436		1.7792	2.3282	2.9005	4.0073	3.9032	3.8957	5.1814
H11	2.1616	1.1009	2.2159	3.1269	3.2143	2.4770	2.3646	3.7332	2.8000	1.7792		2.9998	2.3964	4.1456	3.2806	4.0059	4.2147
H12	3.0979	2.1813	1.1007	2.1631	2.7923	4.2813	4.8784	5.0071	3.7615	2.3282	2.9998		1.7808	2.3980	3.0465	3.7608	5.8183
H13	3.2505	2.2044	1.1003	2.1846	3.2623	3.8387	4.1451	4.6065	4.2076	2.9005	2.3964	1.7808		2.7528	2.3807	4.1009	5.1993
H14	3.2687	3.3624	2.2011	1.1025	2.1068	4.0824	5.0165	4.1299	4.1145	4.0073	4.1456	2.3980	2.7528		1.7924	2.5215	4.9449
H15	2.7004	2.9067	2.1707	1.1144	2.1479	2.8576	3.6199	2.9108	3.7676	3.9032	3.2806	3.0465	2.3807	1.7924		2.4329	3.5328
H16	2.0547	3.2597	3.2501	2.0756	1.0232	2.6284	3.8303	2.2807	2.5291	3.8957	4.0059	3.7608	4.1009	2.5215	2.4329		3.2310
H17	3.1921	4.2969	4.8471	4.0913	3.6275	1.8665	2.2835	0.9788	3.6430	5.1814	4.2147	5.8183	5.1993	4.9449	3.5328	3.2310

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.328	C1	C2	H10	110.326
C1	C2	H11	109.627	C1	N5	C4	105.239
C1	N5	H16	111.887	C1	C6	O7	125.553
C1	C6	O8	110.776	C2	C1	N5	104.385
C2	C1	C6	110.239	C2	C1	H9	111.804
C2	C3	C4	104.140	C2	C3	H12	110.490
C2	C3	H13	112.354	C3	C2	H10	111.366
C3	C2	H11	113.246	C3	C4	N5	102.332
C3	C4	H14	112.981	C3	C4	H15	109.832
C4	C3	H12	110.048	C4	C3	H13	111.782
C4	N5	H16	113.098	N5	C1	C6	114.716
N5	C1	H9	110.511	N5	C4	H14	110.619
N5	C4	H15	113.221	C6	C1	H9	105.349
C6	O8	H17	105.898	O7	C6	O8	123.669
H10	C2	H11	107.922	H12	C3	H13	108.018
H14	C4	H15	107.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.091
2	C	-0.264
3	C	-0.254
4	C	-0.149
5	N	-0.452
6	C	0.455
7	O	-0.400
8	O	-0.451
9	H	0.168
10	H	0.142
11	H	0.161
12	H	0.147
13	H	0.134
14	H	0.137
15	H	0.109
16	H	0.268
17	H	0.340

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.194	-1.378	-0.395	1.447
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.344	5.832	-0.993
y	5.832	-48.682	2.625
z	-0.993	2.625	-46.858

Traceless
	x	y	z
x	2.426	5.832	-0.993
y	5.832	-2.580	2.625
z	-0.993	2.625	0.155

Polar
3z²-r²	0.309
x²-y²	3.337
xy	5.832
xz	-0.993
yz	2.625

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.225	0.077	0.174
y	0.077	9.577	0.215
z	0.174	0.215	8.070

<r²> (average value of r²) Å²

<r²>	250.670
(<r²>)^1/2	15.833

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: LSDA/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)